1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C26H27F2N7O2 — CID 178013666

IUPAC1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](n2nnc(-c3cc(O[C@H](C)c4ccccn4)c4c(c3)ncn4C(F)F)c2C)C[C@@H]1C
InChIInChI=1S/C26H27F2N7O2/c1-5-23(36)33-13-19(10-15(33)2)35-16(3)24(31-32-35)18-11-21-25(34(14-30-21)26(27)28)22(12-18)37-17(4)20-8-6-7-9-29-20/h5-9,11-12,14-15,17,19,26H,1,10,13H2,2-4H3/t15-,17+,19+/m0/s1
InChIKeyCPNAUCJDXUBDAV-KVSKMBFKSA-N
MW507.55 g/mol
LogP4.88
Rot. Bonds7

About 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 178013666) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID178013666
Molecular FormulaC26H27F2N7O2
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Name1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](n2nnc(-c3cc(O[C@H](C)c4ccccn4)c4c(c3)ncn4C(F)F)c2C)C[C@@H]1C
InChIInChI=1S/C26H27F2N7O2/c1-5-23(36)33-13-19(10-15(33)2)35-16(3)24(31-32-35)18-11-21-25(34(14-30-21)26(27)28)22(12-18)37-17(4)20-8-6-7-9-29-20/h5-9,11-12,14-15,17,19,26H,1,10,13H2,2-4H3/t15-,17+,19+/m0/s1
InChIKeyCPNAUCJDXUBDAV-KVSKMBFKSA-N
XLogP4.88
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 178013666) is 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](n2nnc(-c3cc(O[C@H](C)c4ccccn4)c4c(c3)ncn4C(F)F)c2C)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CPNAUCJDXUBDAV-KVSKMBFKSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-5-23(36)33-13-19(10-15(33)2)35-16(3)24(31-32-35)18-11-21-25(34(14-30-21)26(27)28)22(12-18)37-17(4)20-8-6-7-9-29-20/h5-9,11-12,14-15,17,19,26H,1,10,13H2,2-4H3/t15-,17+,19+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 507.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178013666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).